dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate

C76H104Mn2N12O37S2-2 — CID 139077032

About dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate

dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate (PubChem CID 139077032) has the molecular formula C76H104Mn2N12O37S2-2 and a molecular weight of 1951.72 g/mol. Its IUPAC name is dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate.

Molecular Properties

• Compound Name: dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate
• PubChem CID: 139077032
• Molecular Formula: C76H104Mn2N12O37S2-2
• Molecular Weight: 1951.72 g/mol
• Exact Mass: 1950.48
• IUPAC Name: dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate
• SMILES: O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1.O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1.[Mn].[Mn].[OH3+].[OH3+].c1cc(-c2cc[nH+]cc2)ccn1.c1cc(-c2cc[nH+]cc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
• InChI: InChI=1S/6C10H8N2.2C8H6O7S.2Mn.23H2O/c6*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;;;;;;;;;;;;;;;;;;;;;;;;;/h6*1-8H;2*1-3H,(H,9,10)(H,11,12)(H,13,14,15);;;23*1H2/p-2
• InChIKey: XIFNLKGTJJILOZ-UHFFFAOYSA-L
• XLogP: -12.83
• TPSA: 1159.60 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1951.72
LogP ≤ 5	-12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate?

The IUPAC name of dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate (CID 139077032) is dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate.

What is the SMILES notation for dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate?

The canonical SMILES for dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1.O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1.[Mn].[Mn].[OH3+].[OH3+].c1cc(-c2cc[nH+]cc2)ccn1.c1cc(-c2cc[nH+]cc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.

What is the InChIKey of dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate?

The InChIKey is XIFNLKGTJJILOZ-UHFFFAOYSA-L. The full InChI is InChI=1S/6C10H8N2.2C8H6O7S.2Mn.23H2O/c6*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;;;;;;;;;;;;;;;;;;;;;;;;;/h6*1-8H;2*1-3H,(H,9,10)(H,11,12)(H,13,14,15);;;23*1H2/p-2.

What are the key properties of dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate?

dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate has a molecular weight of 1951.72 g/mol, XLogP of -12.83, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dioxidanium;manganese;bis(4-pyridin-1-ium-4-ylpyridine);tetrakis(4-pyridin-4-ylpyridine);bis(5-sulfonatobenzene-1,3-dicarboxylate);henicosahydrate is sourced from PubChem (CID 139077032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).